PubChemLite - Tg(18:2(9z,12z)/18:3(6z,9z,12z)/18:3(6z,9z,12z)) (C57H94O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34,36-37,39,54H,4-15,22-24,31-33,35,38,40-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-/t54-/m1/s1

InChIKey

ILTOOWLDSCHION-BEYDYPDCSA-N

Compound name

[(2S)-2,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	875.71228	309.8
[M+Na]+	897.69422	317.3
[M-H]-	873.69772	297.8
[M+NH4]+	892.73882	319.0
[M+K]+	913.66816	323.6
[M+H-H2O]+	857.70226	310.2
[M+HCOO]-	919.70320	310.7
[M+CH3COO]-	933.71885	310.8
[M+Na-2H]-	895.67967	290.6
[M]+	874.70445	310.2
[M]-	874.70555	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

309.8

[M+Na]+

897.69422

317.3

[M-H]-

873.69772

297.8

[M+NH4]+

892.73882

319.0

[M+K]+

913.66816

323.6

[M+H-H2O]+

857.70226

310.2

[M+HCOO]-

919.70320

310.7

[M+CH3COO]-

933.71885

310.8

[M+Na-2H]-

895.67967

290.6

[M]+

874.70445

310.2

[M]-

874.70555

310.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(18:2(9z,12z)/18:3(6z,9z,12z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe